Given structure, computer-aided molecular design

Computer aided molecular design (CAMD) problems are defined as, Given a set of building blocks and a specified set of target properties Determine the molecule or molecular structure that matches these properties. 

The synthesis by computer-aided molecular design of new compounds that conform to various physical property requirements can reduce the time and effort required using traditional empirical approaches. This process generates chemical structures and evaluates certain physical properties. The generation process must be consistent with given structural constraints and this goal is obtained as explained at point 2. 

The purpose of the final section of this chapter is to review the practical applications of molecular enumeration and to give the reader interested in any of these applications pointers to relevant codes and techniques. In particular, the numbers of isomers for a specific molecular series are given, popular structure elucidation codes are reviewed, computed-aided structure elucidation successes are surveyed, and the connections between structure enumeration and combinatorial library design are established. The field of molecular design with inverse quantitative structure activity relationship is also reviewed. We conclude the chapter outlining future research directions. 

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